7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C20H24N6 — CID 135738642

IUPAC7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCCCc1nc2[nH]ncc2c2nc(-c3ccc(C(C)(C)C)cc3)nn12
InChIInChI=1S/C20H24N6/c1-5-6-7-16-22-18-15(12-21-24-18)19-23-17(25-26(16)19)13-8-10-14(11-9-13)20(2,3)4/h8-12H,5-7H2,1-4H3,(H,21,24)
InChIKeyBIQMGNJABZQRKZ-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.31
Rot. Bonds4

About 7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 135738642) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is 7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID135738642
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC Name7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCCCc1nc2[nH]ncc2c2nc(-c3ccc(C(C)(C)C)cc3)nn12
InChIInChI=1S/C20H24N6/c1-5-6-7-16-22-18-15(12-21-24-18)19-23-17(25-26(16)19)13-8-10-14(11-9-13)20(2,3)4/h8-12H,5-7H2,1-4H3,(H,21,24)
InChIKeyBIQMGNJABZQRKZ-UHFFFAOYSA-N
XLogP4.31
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

7-butyl-4-(2-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 135738626
5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine
CID 135418454
5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
CID 135440607
5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine
CID 135443744
3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole
CID 140771991
2-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 157442552
4-methyl-6-pentyl-1H-pyrazolo[3,4-d]pyrimidine
CID 69096109
1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane
CID 164906830
4-(4-tert-butylphenyl)-5-methyl-1H-pyrazole
CID 139474826
4-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 135568155
4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol
CID 135804512
3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole
CID 140803248

Frequently Asked Questions

What is the IUPAC name of 7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 135738642) is 7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCCCc1nc2[nH]ncc2c2nc(-c3ccc(C(C)(C)C)cc3)nn12.
What is the InChIKey of 7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is BIQMGNJABZQRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6/c1-5-6-7-16-22-18-15(12-21-24-18)19-23-17(25-26(16)19)13-8-10-14(11-9-13)20(2,3)4/h8-12H,5-7H2,1-4H3,(H,21,24).
What are the key properties of 7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 348.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 135738642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).